[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate

C24H34O6 — CID 54669794

IUPAC[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/[C@@H](O)C/C(C)=C/CCc1ccoc1)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(26)15-18(2)8-9-22(29-19(3)25)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1
InChIKeyQBMTWQFCLDXOKN-PRBWFTGVSA-N
MW418.53 g/mol
LogP4.66
Rot. Bonds11

About [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate

[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate (PubChem CID 54669794) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
PubChem CID54669794
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/[C@@H](O)C/C(C)=C/CCc1ccoc1)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(26)15-18(2)8-9-22(29-19(3)25)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1
InChIKeyQBMTWQFCLDXOKN-PRBWFTGVSA-N
XLogP4.66
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate with MolForge

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Related Compounds

Ircinin 1
CID 54702820
9Beta-Hydroxyfraxinellone
CID 478833
Bipinnatin J
CID 5470115
Dictamdiol A
CID 24799849
10-Acetylirciformonin B
CID 54669795
(12E,20Z,18S)-8-Hydroxyvariabilin
CID 54726845
Variabilin
CID 54678431
2-Methyl-5-(fur-3-yl)-pent-1-en-3-ol
CID 557594
Ircinin
CID 54679359
(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 54726684
Irciformonin B
CID 54669792
Irciformonin F
CID 54669793

Frequently Asked Questions

What is the IUPAC name of [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The IUPAC name of [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate (CID 54669794) is [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate.
What is the SMILES notation for [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The canonical SMILES for [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate is CC(=O)O[C@H](CC/C(C)=C/[C@@H](O)C/C(C)=C/CCc1ccoc1)[C@]1(C)CCC(=O)O1.
What is the InChIKey of [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The InChIKey is QBMTWQFCLDXOKN-PRBWFTGVSA-N. The full InChI is InChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(26)15-18(2)8-9-22(29-19(3)25)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1.
What are the key properties of [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
[(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6S,8E)-11-(furan-3-yl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate is sourced from PubChem (CID 54669794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).